N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide

C9H21N3O2 — CID 77046455

IUPACN'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide
SMILESCCC(C)(CO)NCC(C)C(N)=NO
InChIInChI=1S/C9H21N3O2/c1-4-9(3,6-13)11-5-7(2)8(10)12-14/h7,11,13-14H,4-6H2,1-3H3,(H2,10,12)
InChIKeyNXMTVXSFQNEICO-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.12
Rot. Bonds6

About N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide

N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide (PubChem CID 77046455) has the molecular formula C9H21N3O2 and a molecular weight of 203.29 g/mol. Its IUPAC name is N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide
PubChem CID77046455
Molecular FormulaC9H21N3O2
Molecular Weight203.29 g/mol
Exact Mass203.16
IUPAC NameN'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide
SMILESCCC(C)(CO)NCC(C)C(N)=NO
InChIInChI=1S/C9H21N3O2/c1-4-9(3,6-13)11-5-7(2)8(10)12-14/h7,11,13-14H,4-6H2,1-3H3,(H2,10,12)
InChIKeyNXMTVXSFQNEICO-UHFFFAOYSA-N
XLogP0.12
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide?
The IUPAC name of N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide (CID 77046455) is N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide is CCC(C)(CO)NCC(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide?
The InChIKey is NXMTVXSFQNEICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2/c1-4-9(3,6-13)11-5-7(2)8(10)12-14/h7,11,13-14H,4-6H2,1-3H3,(H2,10,12).
What are the key properties of N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide?
N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide has a molecular weight of 203.29 g/mol, XLogP of 0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylpropanimidamide is sourced from PubChem (CID 77046455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).